19 citations · 36 across the 4 of their papers we have counts for
4 papers
H4-Alkanes: A new class of hydrogen storage material?
D. Harrison, E. Welchman, T. Thonhauser
The methane-based material (H)CH, also called H4M for short, is in essence a methane molecule with 4 physisorbed H molecules. While H4M has exceptionally high hydro…
Decomposition mechanisms in metal borohydrides and their ammoniates
Evan Welchman, Timo Thonhauser
Ammoniation in metal borohydrides (MBs) with the form (BH) has been shown to lower their decomposition temperatures with of low electronegativity…
Lowering the hydrogen desorption temperature of NH3BH3 through B-group substitutions
Evan Welchman, Timo Thonhauser
We present ab initio results for substitutions in the promising hydrogen-storage material NH3BH3 to lower its hydrogen desorption temperature. Substitutions have already been inves…
Positional disorder in ammonia borane at ambient conditions
E. Welchman, P. Giannozzi, T. Thonhauser
We solve a long-standing experimental discrepancy of NHBH, which---as a molecule---has a threefold rotational axis, but in its crystallized form at room temperature shows a…